# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97b04b5b-ee5d-4c24-831e-9e0bb4f229d3/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for YbClF / P4/nmm (129) / materials id 557483](https://mdr.nims.go.jp/datasets/081cde54-41bd-4268-8ff7-acefd129a82a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.726224760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.726224760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.603678570000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.807577670000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.192422330000000 ] mass: 173.054000 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.355158260000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.644841740000000 ] mass: 35.453000 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.268368137836108, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.268368137836108, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151430750209879 ] # c*unit_cell: lattice: - [ 3.726224760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.726224760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.603678570000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.807577670000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.192422330000000 ] mass: 173.054000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.355158260000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.644841740000000 ] mass: 35.453000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 11.178674279999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.178674279999999, 0.000000000000000 ] # b - 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